methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate

C18H22N2O2S2 — CID 19650194

IUPACmethyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C18H22N2O2S2/c1-13-12-15(17(21)22-2)16(24-13)20-18(23)19-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyHDUNQTQLXJOYNJ-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.15
Rot. Bonds7

About methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19650194) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19650194
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Namemethyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C18H22N2O2S2/c1-13-12-15(17(21)22-2)16(24-13)20-18(23)19-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,23)
InChIKeyHDUNQTQLXJOYNJ-UHFFFAOYSA-N
XLogP4.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650205
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 5193072
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate (CID 19650194) is methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)NCCCCc1ccccc1.
What is the InChIKey of methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is HDUNQTQLXJOYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13-12-15(17(21)22-2)16(24-13)20-18(23)19-11-7-6-10-14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 362.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19650194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).